1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene

C10H9BrF2 — CID 82086369

IUPAC1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene
SMILESFc1cc(F)cc(/C=C/CCBr)c1
InChIInChI=1S/C10H9BrF2/c11-4-2-1-3-8-5-9(12)7-10(13)6-8/h1,3,5-7H,2,4H2/b3-1+
InChIKeyZHZLZFJFGCJUHQ-HNQUOIGGSA-N
MW247.08 g/mol
LogP3.76
Rot. Bonds3

About 1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene

1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene (PubChem CID 82086369) has the molecular formula C10H9BrF2 and a molecular weight of 247.08 g/mol. Its IUPAC name is 1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene
PubChem CID82086369
Molecular FormulaC10H9BrF2
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Name1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene
SMILESFc1cc(F)cc(/C=C/CCBr)c1
InChIInChI=1S/C10H9BrF2/c11-4-2-1-3-8-5-9(12)7-10(13)6-8/h1,3,5-7H,2,4H2/b3-1+
InChIKeyZHZLZFJFGCJUHQ-HNQUOIGGSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-(4-bromobut-1-enyl)-5-fluorophenyl]methanol
CID 170497350
4-(4-bromobut-1-enyl)-2,6-difluorophenol
CID 170497385
(E)-3-(3,5-difluorophenyl)prop-2-en-1-ol
CID 27282124
(E)-3-(3,5-difluorophenyl)prop-2-en-1-amine
CID 82668283
3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine
CID 170497391
4-(4-bromobut-1-enyl)-2-chloro-1-fluorobenzene
CID 170497026
3-(3-bromoprop-1-enyl)-5-fluorobenzaldehyde
CID 169475387
2-(4-bromobut-1-enyl)-1,4-difluorobenzene
CID 79603526
1-chloro-3-(4-chlorobut-1-enyl)-5-fluorobenzene
CID 170498718
1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene
CID 170497935
[5-(4-bromobut-1-enyl)-2-fluorophenyl]methanol
CID 170497332
4-(4-bromobut-1-enyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 170497926

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene?
The IUPAC name of 1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene (CID 82086369) is 1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene is Fc1cc(F)cc(/C=C/CCBr)c1.
What is the InChIKey of 1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene?
The InChIKey is ZHZLZFJFGCJUHQ-HNQUOIGGSA-N. The full InChI is InChI=1S/C10H9BrF2/c11-4-2-1-3-8-5-9(12)7-10(13)6-8/h1,3,5-7H,2,4H2/b3-1+.
What are the key properties of 1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene?
1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene has a molecular weight of 247.08 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene is sourced from PubChem (CID 82086369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).